Geometry & MOs

Info

ID:	86093
PubChem CID:	49881792
Reduced:	OS2N4C22H24 (1)
Stoich.:	AB2C4D22E24 (1)
Weight, g/mol:	397.091869
ΔH_f, kcal/mol:	53.53
Dipole, Da:	5.54
IP(EA), eV:	-8.62(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SC(C)C(=O)NC3=CC=CC=C3

DOS

IR

Vibrations